1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one

C22H17Cl2FN2O2S — CID 5237350

IUPAC1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1F)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1
InChIInChI=1S/C22H17Cl2FN2O2S/c23-15-6-7-16-18(13-15)30-21(20(16)24)22(29)27-11-9-26(10-12-27)19(28)8-5-14-3-1-2-4-17(14)25/h1-8,13H,9-12H2
InChIKeyANKNYWVXGORTKP-UHFFFAOYSA-N
MW463.36 g/mol
LogP5.34
Rot. Bonds3

About 1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one

1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one (PubChem CID 5237350) has the molecular formula C22H17Cl2FN2O2S and a molecular weight of 463.36 g/mol. Its IUPAC name is 1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
PubChem CID5237350
Molecular FormulaC22H17Cl2FN2O2S
Molecular Weight463.36 g/mol
Exact Mass462.04
IUPAC Name1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1F)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1
InChIInChI=1S/C22H17Cl2FN2O2S/c23-15-6-7-16-18(13-15)30-21(20(16)24)22(29)27-11-9-26(10-12-27)19(28)8-5-14-3-1-2-4-17(14)25/h1-8,13H,9-12H2
InChIKeyANKNYWVXGORTKP-UHFFFAOYSA-N
XLogP5.34
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.36
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one (CID 5237350) is 1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one is O=C(C=Cc1ccccc1F)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1.
What is the InChIKey of 1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one?
The InChIKey is ANKNYWVXGORTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2FN2O2S/c23-15-6-7-16-18(13-15)30-21(20(16)24)22(29)27-11-9-26(10-12-27)19(28)8-5-14-3-1-2-4-17(14)25/h1-8,13H,9-12H2.
What are the key properties of 1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one?
1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one has a molecular weight of 463.36 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 5237350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).